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ASINEX-ZINC04714300

 MMsINC code: MMs00363895
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1cc(ccc1)\C=N\NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCC
InChI:   InChI=1/C21H20FN3O3/c1-2-3-11-25-17-10-5-4-9-16(17)19(26)18(21(25)28)20(27)24-23-13-14-7-6-8-15(22)12-14/h4-10,12-13,26H,2-3,11H2,1H3,(H,24,27)/b23-13+

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Potential Energy
Epot(MMFF94)=94.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -5.31176  SlogP: 3.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420029  Sterimol/B1: 2.17305  Sterimol/B2: 3.15797  Sterimol/B3: 4.29192
  Sterimol/B4: 9.72572  Sterimol/L: 19.1002 
 
 Surface and Volume Properties
  Accessible surface: 664.49  Positive charged surface: 384.403  Negative charged surface: 280.088  Volume: 356.125
  Hydrophobic surface: 509.508  Hydrophilic surface: 154.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.